2-methyl-3-[(2E)-3-phenylprop-2-enoyl]-1,4-dihydroquinolin-4-one

• ChemBase ID: 191080
• Molecular Formular: C19H15NO2
• Molecular Mass: 289.3279
• Monoisotopic Mass: 289.11027873
• SMILES: c1(c(=O)c2c([nH]c1C)cccc2)C(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(c1c(C)[nH]c2c(c1=O)cccc2)/C=C/c1ccccc1
• InChI: InChI=1S/C19H15NO2/c1-13-18(17(21)12-11-14-7-3-2-4-8-14)19(22)15-9-5-6-10-16(15)20-13/h2-12H,1H3,(H,20,22)/b12-11+
• InChIKey: GLMXCYNQAMJMGO-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[(2E)-3-phenylprop-2-enoyl]-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-methyl-3-[(2E)-3-phenylprop-2-enoyl]-1H-quinolin-4-one

Database IDs

• PubChem SID: 164246990
• PubChem CID: 5350830

CALCULATED PROPERTIES

• Acid pKa: 7.4672523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4238787
• LogD (pH = 7.4): 4.1777487
• Log P: 4.4283032
• Molar Refractivity: 90.8794 cm^3
• Polarizability: 32.950047 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds